2-amino-3-[2-(4-tert-butyl-2-methylphenyl)ethylamino]propan-1-ol

C16H28N2O — CID 115120856

IUPAC2-amino-3-[2-(4-tert-butyl-2-methylphenyl)ethylamino]propan-1-ol
SMILESCc1cc(C(C)(C)C)ccc1CCNCC(N)CO
InChIInChI=1S/C16H28N2O/c1-12-9-14(16(2,3)4)6-5-13(12)7-8-18-10-15(17)11-19/h5-6,9,15,18-19H,7-8,10-11,17H2,1-4H3
InChIKeyITJGMCNAHYKCDF-UHFFFAOYSA-N
MW264.41 g/mol
LogP1.74
Rot. Bonds6

About 2-amino-3-[2-(4-tert-butyl-2-methylphenyl)ethylamino]propan-1-ol

2-amino-3-[2-(4-tert-butyl-2-methylphenyl)ethylamino]propan-1-ol (PubChem CID 115120856) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-amino-3-[2-(4-tert-butyl-2-methylphenyl)ethylamino]propan-1-ol.

Molecular Properties

Compound Name2-amino-3-[2-(4-tert-butyl-2-methylphenyl)ethylamino]propan-1-ol
PubChem CID115120856
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name2-amino-3-[2-(4-tert-butyl-2-methylphenyl)ethylamino]propan-1-ol
SMILESCc1cc(C(C)(C)C)ccc1CCNCC(N)CO
InChIInChI=1S/C16H28N2O/c1-12-9-14(16(2,3)4)6-5-13(12)7-8-18-10-15(17)11-19/h5-6,9,15,18-19H,7-8,10-11,17H2,1-4H3
InChIKeyITJGMCNAHYKCDF-UHFFFAOYSA-N
XLogP1.74
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]propane-1,2-diamine
CID 115196764
2-amino-3-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]propan-1-ol
CID 115120814
2-amino-N-[2-(4-tert-butyl-2-methylphenyl)ethyl]propanamide
CID 115152518
2-amino-3-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]propan-1-ol
CID 115120572
[2-(5-tert-butyl-2-methylphenyl)ethylamino]methanol
CID 115229280
N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-2-hydroxyacetamide
CID 115140102
2-amino-3-[[2-(2,5-dimethylphenyl)-2-methylpropyl]amino]propan-1-ol
CID 115121019
2-(4-tert-butyl-2-methylphenyl)ethylcarbamothioic S-acid
CID 115170312
3-N-[2-(4-tert-butylphenyl)ethyl]propane-1,2,3-triamine
CID 115119935
N-[(4-tert-butyl-2-methylphenyl)methyl]ethanamine
CID 82470206
N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylmethanediamine
CID 115227143
2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide
CID 103257000

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(4-tert-butyl-2-methylphenyl)ethylamino]propan-1-ol?
The IUPAC name of 2-amino-3-[2-(4-tert-butyl-2-methylphenyl)ethylamino]propan-1-ol (CID 115120856) is 2-amino-3-[2-(4-tert-butyl-2-methylphenyl)ethylamino]propan-1-ol.
What is the SMILES notation for 2-amino-3-[2-(4-tert-butyl-2-methylphenyl)ethylamino]propan-1-ol?
The canonical SMILES for 2-amino-3-[2-(4-tert-butyl-2-methylphenyl)ethylamino]propan-1-ol is Cc1cc(C(C)(C)C)ccc1CCNCC(N)CO.
What is the InChIKey of 2-amino-3-[2-(4-tert-butyl-2-methylphenyl)ethylamino]propan-1-ol?
The InChIKey is ITJGMCNAHYKCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-12-9-14(16(2,3)4)6-5-13(12)7-8-18-10-15(17)11-19/h5-6,9,15,18-19H,7-8,10-11,17H2,1-4H3.
What are the key properties of 2-amino-3-[2-(4-tert-butyl-2-methylphenyl)ethylamino]propan-1-ol?
2-amino-3-[2-(4-tert-butyl-2-methylphenyl)ethylamino]propan-1-ol has a molecular weight of 264.41 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(4-tert-butyl-2-methylphenyl)ethylamino]propan-1-ol is sourced from PubChem (CID 115120856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).